[(1S)-2,4-dimethoxy-6-methylidenecyclohexa-2,4-dien-1-yl] acetate

C11H14O4 — CID 639588

IUPAC[(1S)-2,4-dimethoxy-6-methylidenecyclohexa-2,4-dien-1-yl] acetate
SMILESC=C1C=C(OC)C=C(OC)[C@H]1OC(C)=O
InChIInChI=1S/C11H14O4/c1-7-5-9(13-3)6-10(14-4)11(7)15-8(2)12/h5-6,11H,1H2,2-4H3/t11-/m0/s1
InChIKeyMBMRTADRRJYUFS-NSHDSACASA-N
MW210.23 g/mol
LogP1.55
Rot. Bonds3

About [(1S)-2,4-dimethoxy-6-methylidenecyclohexa-2,4-dien-1-yl] acetate

[(1S)-2,4-dimethoxy-6-methylidenecyclohexa-2,4-dien-1-yl] acetate (PubChem CID 639588) has the molecular formula C11H14O4 and a molecular weight of 210.23 g/mol. Its IUPAC name is [(1S)-2,4-dimethoxy-6-methylidenecyclohexa-2,4-dien-1-yl] acetate.

Molecular Properties

Compound Name[(1S)-2,4-dimethoxy-6-methylidenecyclohexa-2,4-dien-1-yl] acetate
PubChem CID639588
Molecular FormulaC11H14O4
Molecular Weight210.23 g/mol
Exact Mass210.09
IUPAC Name[(1S)-2,4-dimethoxy-6-methylidenecyclohexa-2,4-dien-1-yl] acetate
SMILESC=C1C=C(OC)C=C(OC)[C@H]1OC(C)=O
InChIInChI=1S/C11H14O4/c1-7-5-9(13-3)6-10(14-4)11(7)15-8(2)12/h5-6,11H,1H2,2-4H3/t11-/m0/s1
InChIKeyMBMRTADRRJYUFS-NSHDSACASA-N
XLogP1.55
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.23
LogP ≤ 51.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 4,6-dimethyl-2-oxo-2H-pyran-5-carboxylate
CID 76918
2H-Furo[3,4-b]pyran-2,5(7H)-dione, 7-ethyl-4-methoxy-, (7S)-
CID 10242206
Lavjuismiztlgi-uhfffaoysa-
CID 11492190
4-(2-Ethoxyethyl)-6-methylpyran-2-one
CID 44344469
8-Acetoxy pestalopyrone
CID 53254546
Simple Pyrone 2
CID 85731430
cis-1,2-Diacetoxy-3,5-cyclohexadiene
CID 5325690
[(1R,6S)-6-acetyloxy-5-(trifluoromethyl)cyclohexa-2,4-dien-1-yl] acetate
CID 134899451
6-(1',2'-dimethyloxiran-1'-yl)-4-methoxy-3-methyl-2H-pyran-2-one
CID 139585654
1,5-Anhydro-2,3-dideoxy-D-erythro-hex-2-enitol 4,6-Diacetate
CID 11481302
5,6-Diacetoxycyclohexa-1,3-diene
CID 12651508
[(1R,6R)-6-acetyloxycyclohexa-2,4-dien-1-yl] acetate
CID 12651509

Frequently Asked Questions

What is the IUPAC name of [(1S)-2,4-dimethoxy-6-methylidenecyclohexa-2,4-dien-1-yl] acetate?
The IUPAC name of [(1S)-2,4-dimethoxy-6-methylidenecyclohexa-2,4-dien-1-yl] acetate (CID 639588) is [(1S)-2,4-dimethoxy-6-methylidenecyclohexa-2,4-dien-1-yl] acetate.
What is the SMILES notation for [(1S)-2,4-dimethoxy-6-methylidenecyclohexa-2,4-dien-1-yl] acetate?
The canonical SMILES for [(1S)-2,4-dimethoxy-6-methylidenecyclohexa-2,4-dien-1-yl] acetate is C=C1C=C(OC)C=C(OC)[C@H]1OC(C)=O.
What is the InChIKey of [(1S)-2,4-dimethoxy-6-methylidenecyclohexa-2,4-dien-1-yl] acetate?
The InChIKey is MBMRTADRRJYUFS-NSHDSACASA-N. The full InChI is InChI=1S/C11H14O4/c1-7-5-9(13-3)6-10(14-4)11(7)15-8(2)12/h5-6,11H,1H2,2-4H3/t11-/m0/s1.
What are the key properties of [(1S)-2,4-dimethoxy-6-methylidenecyclohexa-2,4-dien-1-yl] acetate?
[(1S)-2,4-dimethoxy-6-methylidenecyclohexa-2,4-dien-1-yl] acetate has a molecular weight of 210.23 g/mol, XLogP of 1.55, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-2,4-dimethoxy-6-methylidenecyclohexa-2,4-dien-1-yl] acetate is sourced from PubChem (CID 639588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).